CID 10198171

254737-29-6

Structural Information

Molecular Formula

C₈H₁₄O₄S

SMILES

C(CC(CCC(=O)O)C(=O)O)CS

InChI

InChI=1S/C8H14O4S/c9-7(10)4-3-6(8(11)12)2-1-5-13/h6,13H,1-5H2,(H,9,10)(H,11,12)

InChIKey

FNLNSQHJKVQCBP-UHFFFAOYSA-N

Compound name

2-(3-sulfanylpropyl)pentanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 19
References: 556
Patents: 206.06128 Da
Monoisotopic Mass: 0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	207.068556	145.8
[M+Na]+	229.050498	150.6
[M-H]-	205.054004	142.9
[M+NH4]+	224.095103	163.4
[M+K]+	245.024438	148.9
[M+H-H2O]+	189.058540	140.7
[M+HCOO]-	251.059481	158.6
[M+CH3COO]-	265.075131	180.6
[M+Na-2H]-	227.035946	144.1
[M]+	206.06073142	148.5
[M]-	206.06182858	148.5

Literature stripe

literature stripe

Patent stripe

patents stripe